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PUBCHEM-ZINC06207598

 MMsINC code: MMs03615390
Type: Neutral
Formula: C22H22FN3O2
SMILES:   Fc1cc(ccc1)C1N(CCn2c1ccc2)C(=O)Nc1ccc(OCC)cc1
InChI:   InChI=1/C22H22FN3O2/c1-2-28-19-10-8-18(9-11-19)24-22(27)26-14-13-25-12-4-7-20(25)21(26)16-5-3-6-17(23)15-16/h3-12,15,21H,2,13-14H2,1H3,(H,24,27)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.3007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.435 g/mol  logS: -4.16956  SlogP: 5.0249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658173  Sterimol/B1: 3.86362  Sterimol/B2: 4.14472  Sterimol/B3: 5.29906
  Sterimol/B4: 5.77431  Sterimol/L: 18.1214 
 
 Surface and Volume Properties
  Accessible surface: 644.053  Positive charged surface: 413.144  Negative charged surface: 230.909  Volume: 360
  Hydrophobic surface: 574.316  Hydrophilic surface: 69.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.